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root/OpenMD/branches/devel_omp/src/parallel/ForceDecomposition.hpp
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Comparing:
branches/development/src/parallel/ForceDecomposition.hpp (file contents), Revision 1579 by gezelter, Thu Jun 9 20:26:29 2011 UTC vs.
branches/devel_omp/src/parallel/ForceDecomposition.hpp (file contents), Revision 1595 by chuckv, Tue Jul 19 18:50:04 2011 UTC

# Line 100 | Line 100 | namespace OpenMD {
100      virtual void collectIntermediateData() = 0;
101      virtual void distributeIntermediateData() = 0;
102      virtual void collectData() = 0;
103 <    virtual potVec getLongRangePotential() { return longRangePot_; }
103 >    virtual potVec* getEmbeddingPotential() { return &embeddingPot; }
104 >    virtual potVec* getPairwisePotential() { return &pairwisePot; }
105  
106      // neighbor list routines
107      virtual bool checkNeighborList();
108      virtual vector<pair<int, int> >  buildNeighborList() = 0;
109 +    virtual vector<vector<int> >  buildLayerBasedNeighborList() = 0;
110  
111      // how to handle cutoffs:
112      void setCutoffPolicy(CutoffPolicy cp) {cutoffPolicy_ = cp;}
# Line 128 | Line 130 | namespace OpenMD {
130        
131      // atom bookkeeping
132      virtual int getNAtomsInRow() = 0;
133 <    virtual vector<int> getSkipsForAtom(int atom1) = 0;
133 >    virtual vector<int> getExcludesForAtom(int atom1) = 0;
134      virtual bool skipAtomPair(int atom1, int atom2) = 0;
135 +    virtual bool excludeAtomPair(int atom1, int atom2) = 0;
136 +    virtual int getTopologicalDistance(int atom1, int atom2) = 0;
137      virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0;
138      virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0;
135 –    virtual int getTopologicalDistance(int atom1, int atom2) = 0;
139  
140 +
141      // filling interaction blocks with pointers
142 <    virtual InteractionData fillInteractionData(int atom1, int atom2) = 0;
143 <    virtual void unpackInteractionData(InteractionData idat, int atom1, int atom2) = 0;
144 <    virtual InteractionData fillSkipData(int atom1, int atom2) = 0;
145 <    virtual SelfData fillSelfData(int atom1);
142 >    virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
143 >    virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
144 >
145 >    virtual void fillSelfData(SelfData &sdat, int atom1);
146      
147    protected:
148      SimInfo* info_;  
# Line 151 | Line 155 | namespace OpenMD {
155      RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
156      RealType largestRcut_;
157  
158 +    vector<int> idents;
159 +    potVec pairwisePot;
160 +    potVec embeddingPot;
161 +
162      /**
163       * The topological distance between two atomic sites is handled
164       * via two vector structures for speed.  These structures agnostic
# Line 160 | Line 168 | namespace OpenMD {
168       * method to fill these.
169       */
170      vector<vector<int> > toposForAtom;
171 <    vector<vector<int> > topoDist;
172 <                                      
165 <    vector<vector<int> > skipsForAtom;
166 <
171 >    vector<vector<int> > topoDist;                                      
172 >    vector<vector<int> > excludesForAtom;
173      vector<vector<int> > groupList_;
174 +    vector<RealType> massFactors;
175 +    vector<AtomType*> atypesLocal;
176  
177      vector<Vector3i> cellOffsets_;
178 +    vector<Vector3i> cellAllOffsets_;
179      Vector3i nCells_;
180      vector<vector<int> > cellList_;
181      vector<Vector3d> saved_CG_positions_;
173 –    potVec longRangePot_;
182  
183      bool userChoseCutoff_;
184      RealType userCutoff_;

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